iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1688

Identifiers

  • Canonical SMILES: 
    Oc1ccc2ccccc2c1C=NNC(=O)c1n[nH]c2CCCc12
  • IUPAC name: 
    N'-[(1E)-(2-hydroxynaphthalen-1-yl)methylidene]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbohydrazide
  • InChi: 
    InChI=1S/C18H16N4O2/c23-16-9-8-11-4-1-2-5-12(11)14(16)10-19-22-18(24)17-13-6-3-7-15(13)20-21-17/h1-2,4-5,8-10,23H,3,6-7H2,(H,20,21)(H,22,24)
  • InChiKey: 
    DXALFAYOYMDQMC-UHFFFAOYSA-N

External links


744800
CHEMBL2311874

External search

Bibliography (1)

Publication Name
Sanchez TW, Debnath B, Christ F, Otake H, Debyser Z, Neamati N. . Discovery of novel inhibitors of LEDGF/p75-IN protein-protein interactions. Bioorganic & medicinal chemistry. 15

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.40 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 320.13 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.11
TPSA 90.37
RB 3
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23306052 15 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.4167 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.4167 PF-05175157 DB12096
0.4039 Olorinab DB14998
0.4013 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.3975 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.3962 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.3882 Ibudilast DB05266
0.3879 MK-0354 DB05939
0.3879 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.3875 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.3851 Stanozolol DB06718
0.3842 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.3834 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol DB03996
0.3829 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.3554 PF-477736 DB12611